2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol

C55H65ClFN13O9 — CID 167642372

About 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol

2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol (PubChem CID 167642372) has the molecular formula C55H65ClFN13O9 and a molecular weight of 1106.66 g/mol. Its IUPAC name is 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol
• PubChem CID: 167642372
• Molecular Formula: C55H65ClFN13O9
• Molecular Weight: 1106.66 g/mol
• Exact Mass: 1105.47
• IUPAC Name: 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(Cl)nc4cc(F)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4cc(N5CCC[C@@H]5CO)ccc34)c2)cc(OC)c1OC.OC[C@H]1CCCN1
• InChI: InChI=1S/C30H37N7O5.C20H17ClFN5O3.C5H11NO/c1-40-25-13-22(14-26(41-2)28(25)42-3)35-15-27(31-18-35)33-29-23-9-8-19(36-10-4-6-20(36)16-38)12-24(23)32-30(34-29)37-11-5-7-21(37)17-39;1-28-15-7-12(8-16(29-2)18(15)30-3)27-9-17(23-10-27)25-19-13-5-4-11(22)6-14(13)24-20(21)26-19;7-4-5-2-1-3-6-5/h8-9,12-15,18,20-21,38-39H,4-7,10-11,16-17H2,1-3H3,(H,32,33,34);4-10H,1-3H3,(H,24,25,26);5-7H,1-4H2/t20-,21-;;5-/m1.1/s1
• InChIKey: PIRMAXRIAGVAKQ-BCIJKWTLSA-N
• XLogP: 7.62
• TPSA: 245.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1106.66
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol?

The IUPAC name of 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol (CID 167642372) is 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol.

What is the SMILES notation for 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol?

The canonical SMILES for 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(Cl)nc4cc(F)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4cc(N5CCC[C@@H]5CO)ccc34)c2)cc(OC)c1OC.OC[C@H]1CCCN1.

What is the InChIKey of 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol?

The InChIKey is PIRMAXRIAGVAKQ-BCIJKWTLSA-N. The full InChI is InChI=1S/C30H37N7O5.C20H17ClFN5O3.C5H11NO/c1-40-25-13-22(14-26(41-2)28(25)42-3)35-15-27(31-18-35)33-29-23-9-8-19(36-10-4-6-20(36)16-38)12-24(23)32-30(34-29)37-11-5-7-21(37)17-39;1-28-15-7-12(8-16(29-2)18(15)30-3)27-9-17(23-10-27)25-19-13-5-4-11(22)6-14(13)24-20(21)26-19;7-4-5-2-1-3-6-5/h8-9,12-15,18,20-21,38-39H,4-7,10-11,16-17H2,1-3H3,(H,32,33,34);4-10H,1-3H3,(H,24,25,26);5-7H,1-4H2/t20-,21-;;5-/m1.1/s1.

What are the key properties of 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol?

2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol has a molecular weight of 1106.66 g/mol, XLogP of 7.62, 17 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167642372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).